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20192025
most citedPutting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery

58 citations · 147 across the 21 of their papers we have counts for

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physics.chem-ph2024★ 4 cited

React-OT: Optimal Transport for Generating Transition State in Chemical Reactions

Chenru Duan, Guan-Horng Liu, Yuanqi Du +6

Transition states (TSs) are transient structures that are key in understanding reaction mechanisms and designing catalysts but challenging to be captured in experiments. Alternativ…